REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2k7d_1_A DATA FIRST_RESID 96 DATA SEQUENCE ADMIGVKELR DAFREFDTNG DGEISTSELR EAMRKLLGHQ VGHRDIEEII DATA SEQUENCE RDVDLNGDGR VDFEEFVRMM SR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 96 A HA 0.000 4.328 4.320 0.013 0.000 0.000 96 A C 0.000 177.595 177.584 0.018 0.000 0.000 96 A CA 0.000 52.046 52.037 0.015 0.000 0.000 96 A CB 0.000 19.009 19.000 0.015 0.000 0.000 97 D N -0.820 119.593 120.400 0.021 0.000 2.990 97 D HA 0.102 4.753 4.640 0.019 0.000 0.227 97 D C -0.764 175.551 176.300 0.025 0.000 1.249 97 D CA 0.074 54.089 54.000 0.024 0.000 0.891 97 D CB 1.380 42.201 40.800 0.035 0.000 1.647 97 D HN -0.233 8.150 8.370 0.022 0.000 0.530 98 M N 2.247 121.859 119.600 0.021 0.000 2.116 98 M HA 0.103 4.596 4.480 0.021 0.000 0.235 98 M C 0.427 176.742 176.300 0.025 0.000 1.193 98 M CA -1.008 54.304 55.300 0.020 0.000 0.959 98 M CB 0.853 33.462 32.600 0.014 0.000 1.313 98 M HN 0.107 8.407 8.290 0.017 0.000 0.530 99 I N -1.434 119.150 120.570 0.024 0.000 3.058 99 I HA -0.388 3.803 4.170 0.036 0.000 0.299 99 I C 0.778 176.908 176.117 0.023 0.000 1.238 99 I CA 1.318 62.635 61.300 0.027 0.000 1.423 99 I CB -0.128 37.885 38.000 0.022 0.000 1.330 99 I HN -0.134 8.088 8.210 0.020 0.000 0.589 100 G N 5.730 114.546 108.800 0.027 0.000 2.535 100 G HA2 -0.073 3.890 3.960 0.004 0.000 0.095 100 G HA3 -0.073 3.891 3.960 0.006 0.000 0.095 100 G C -0.074 174.834 174.900 0.013 0.000 2.409 100 G CA 0.253 45.360 45.100 0.012 0.000 1.254 100 G HN -0.053 8.259 8.290 0.037 0.000 0.367 101 V N 3.125 123.054 119.914 0.025 0.000 3.235 101 V HA -0.183 3.915 4.120 -0.037 0.000 0.259 101 V C 0.659 176.857 176.094 0.173 0.000 1.133 101 V CA 1.136 63.453 62.300 0.029 0.000 1.128 101 V CB -0.223 31.598 31.823 -0.003 0.000 0.757 101 V HN 0.235 8.443 8.190 0.029 0.000 0.469 102 K N 0.880 121.372 120.400 0.154 0.000 2.026 102 K HA -0.370 4.091 4.320 0.234 0.000 0.208 102 K C 1.524 178.234 176.600 0.182 0.000 1.048 102 K CA 3.863 60.255 56.287 0.176 0.000 0.929 102 K CB -0.202 32.358 32.500 0.100 0.000 0.713 102 K HN 0.084 8.355 8.250 0.102 0.039 0.439 103 E N -1.254 119.023 120.200 0.128 0.000 2.086 103 E HA -0.311 4.109 4.350 0.118 0.000 0.200 103 E C 1.924 178.639 176.600 0.192 0.000 1.012 103 E CA 3.018 59.493 56.400 0.125 0.000 0.812 103 E CB -0.730 29.017 29.700 0.078 0.000 0.743 103 E HN 0.030 8.448 8.360 0.096 0.000 0.453 104 L N -1.956 119.381 121.223 0.191 0.000 2.043 104 L HA -0.270 4.182 4.340 0.188 0.000 0.212 104 L C 2.038 179.266 176.870 0.597 0.000 1.075 104 L CA 2.846 57.839 54.840 0.254 0.000 0.752 104 L CB -0.749 41.310 42.059 0.000 0.000 0.891 104 L HN -0.088 8.143 8.230 0.132 0.078 0.432 105 R N -1.360 119.490 120.500 0.582 0.000 2.091 105 R HA -0.444 4.191 4.340 0.490 0.000 0.238 105 R C 1.688 178.201 176.300 0.356 0.000 1.136 105 R CA 3.904 60.245 56.100 0.402 0.000 0.959 105 R CB -0.673 29.665 30.300 0.062 0.000 0.856 105 R HN 0.141 8.586 8.270 0.495 0.122 0.437 106 D N -1.344 119.220 120.400 0.274 0.000 2.126 106 D HA -0.322 4.409 4.640 0.151 0.000 0.190 106 D C 1.660 178.119 176.300 0.265 0.000 1.001 106 D CA 3.304 57.428 54.000 0.207 0.000 0.841 106 D CB -0.432 40.464 40.800 0.159 0.000 0.949 106 D HN -0.367 8.041 8.370 0.252 0.114 0.446 107 A N -0.396 122.652 122.820 0.380 0.000 1.845 107 A HA -0.348 4.129 4.320 0.262 0.000 0.215 107 A C 1.805 179.698 177.584 0.513 0.000 1.195 107 A CA 2.969 55.272 52.037 0.444 0.000 0.616 107 A CB -0.496 18.916 19.000 0.688 0.000 0.832 107 A HN -0.772 7.613 8.150 0.392 0.000 0.443 108 F N -0.238 120.005 119.950 0.488 0.000 2.176 108 F HA -0.454 3.961 4.527 -0.187 0.000 0.301 108 F C 1.703 177.582 175.800 0.131 0.000 1.071 108 F CA 2.974 61.084 58.000 0.183 0.000 1.289 108 F CB -0.054 39.170 39.000 0.374 0.000 1.028 108 F HN 0.120 9.067 8.300 1.079 0.000 0.494 109 R N -1.276 119.345 120.500 0.202 0.000 2.061 109 R HA -0.431 3.883 4.340 -0.043 0.000 0.230 109 R C 1.571 177.875 176.300 0.007 0.000 1.140 109 R CA 3.317 59.441 56.100 0.041 0.000 0.940 109 R CB -0.102 30.237 30.300 0.066 0.000 0.839 109 R HN 0.235 8.461 8.270 0.317 0.235 0.429 110 E N -2.779 117.445 120.200 0.040 0.000 2.171 110 E HA -0.306 4.028 4.350 -0.027 0.000 0.197 110 E C 1.781 178.345 176.600 -0.061 0.000 0.997 110 E CA 2.546 58.932 56.400 -0.022 0.000 0.810 110 E CB 0.007 29.686 29.700 -0.035 0.000 0.738 110 E HN -0.731 7.682 8.360 0.088 0.000 0.467 111 F N -1.779 118.083 119.950 -0.147 0.000 2.046 111 F HA -0.297 4.135 4.527 -0.158 0.000 0.297 111 F C 0.880 176.536 175.800 -0.240 0.000 1.123 111 F CA 3.418 61.282 58.000 -0.226 0.000 1.199 111 F CB 0.560 39.314 39.000 -0.410 0.000 0.972 111 F HN -0.151 8.104 8.300 0.118 0.116 0.474 112 D N -3.071 117.285 120.400 -0.074 0.000 2.416 112 D HA -0.033 4.714 4.640 -0.104 -0.169 0.240 112 D C 1.085 177.337 176.300 -0.080 0.000 1.250 112 D CA 0.405 54.325 54.000 -0.132 0.000 0.967 112 D CB 0.231 40.881 40.800 -0.250 0.000 1.059 112 D HN -0.703 7.576 8.370 -0.151 0.000 0.512 113 T N 6.759 121.281 114.554 -0.053 0.000 2.881 113 T HA -0.249 4.074 4.350 -0.045 0.000 0.270 113 T C -0.012 174.662 174.700 -0.044 0.000 1.068 113 T CA 2.640 64.713 62.100 -0.045 0.000 1.131 113 T CB 0.296 69.142 68.868 -0.037 0.000 0.871 113 T HN -0.121 8.095 8.240 -0.040 0.000 0.479 114 N N 1.543 120.213 118.700 -0.050 0.000 2.218 114 N HA -0.001 4.717 4.740 -0.036 0.000 0.231 114 N C -0.862 174.618 175.510 -0.051 0.000 1.036 114 N CA 0.134 53.158 53.050 -0.044 0.000 1.139 114 N CB -0.080 38.382 38.487 -0.041 0.000 1.456 114 N HN -0.112 8.202 8.380 -0.057 0.033 0.608 115 G N -0.968 107.796 108.800 -0.059 0.000 3.561 115 G HA2 -0.046 3.889 3.960 -0.075 0.000 0.248 115 G HA3 -0.046 3.887 3.960 -0.045 0.000 0.248 115 G C -1.896 172.970 174.900 -0.058 0.000 3.909 115 G CA 0.430 45.494 45.100 -0.060 0.000 0.463 115 G HN -0.438 7.759 8.290 -0.060 0.057 0.270 116 D N 0.477 120.829 120.400 -0.081 0.000 2.497 116 D HA -0.022 4.596 4.640 -0.037 0.000 0.256 116 D C 0.987 177.249 176.300 -0.064 0.000 1.273 116 D CA -0.330 53.634 54.000 -0.059 0.000 0.812 116 D CB 0.686 41.453 40.800 -0.055 0.000 1.190 116 D HN 0.059 8.763 8.370 -0.116 -0.404 0.524 117 G N -0.595 108.126 108.800 -0.132 0.000 2.283 117 G HA2 -0.532 3.217 3.960 -0.351 0.000 0.280 117 G HA3 -0.532 3.459 3.960 0.052 0.000 0.280 117 G C -1.406 173.451 174.900 -0.072 0.000 1.029 117 G CA 0.775 45.801 45.100 -0.123 0.000 0.840 117 G HN 0.279 8.469 8.290 -0.167 0.000 0.505 118 E N -1.654 118.423 120.200 -0.204 0.000 2.313 118 E HA 0.360 4.839 4.350 0.052 -0.098 0.280 118 E C -1.810 174.678 176.600 -0.187 0.000 0.898 118 E CA -1.601 54.745 56.400 -0.090 0.000 0.803 118 E CB 3.240 32.933 29.700 -0.012 0.000 1.286 118 E HN -0.127 8.501 8.360 -0.259 -0.424 0.401 119 I N 8.122 128.555 120.570 -0.228 0.000 2.322 119 I HA 0.141 4.386 4.170 -0.198 -0.194 0.292 119 I C -1.163 174.892 176.117 -0.105 0.000 1.060 119 I CA -0.135 61.020 61.300 -0.242 0.000 1.309 119 I CB 0.644 38.325 38.000 -0.533 0.000 1.415 119 I HN -0.023 8.092 8.210 -0.159 0.000 0.492 120 S N 6.383 122.050 115.700 -0.054 0.000 2.690 120 S HA 0.472 4.932 4.470 -0.016 0.000 0.291 120 S C 1.551 176.154 174.600 0.006 0.000 1.138 120 S CA -2.080 56.109 58.200 -0.018 0.000 1.013 120 S CB 2.689 65.880 63.200 -0.015 0.000 1.053 120 S HN -0.219 8.058 8.310 -0.055 0.000 0.539 121 T N 1.095 115.658 114.554 0.014 0.000 2.684 121 T HA -0.488 3.887 4.350 0.041 0.000 0.267 121 T C 2.019 176.738 174.700 0.031 0.000 1.032 121 T CA 4.791 66.908 62.100 0.029 0.000 1.155 121 T CB -0.948 67.935 68.868 0.025 0.000 0.857 121 T HN 0.811 9.057 8.240 0.010 0.000 0.457 122 S N 1.837 117.548 115.700 0.017 0.000 2.355 122 S HA -0.218 4.260 4.470 0.014 0.000 0.222 122 S C 2.201 176.815 174.600 0.023 0.000 1.031 122 S CA 3.467 61.675 58.200 0.014 0.000 0.993 122 S CB -0.469 62.732 63.200 0.001 0.000 0.859 122 S HN -0.412 7.893 8.310 0.010 0.012 0.453 123 E N 1.849 122.064 120.200 0.025 0.000 2.107 123 E HA -0.321 4.048 4.350 0.032 0.000 0.191 123 E C 2.359 179.029 176.600 0.117 0.000 0.982 123 E CA 2.700 59.129 56.400 0.048 0.000 0.809 123 E CB 0.090 29.804 29.700 0.023 0.000 0.756 123 E HN -0.726 7.562 8.360 0.012 0.080 0.459 124 L N 0.184 121.479 121.223 0.120 0.000 1.955 124 L HA -0.334 4.240 4.340 0.391 0.000 0.213 124 L C 1.637 178.592 176.870 0.142 0.000 1.072 124 L CA 2.963 57.922 54.840 0.199 0.000 0.755 124 L CB -0.881 41.253 42.059 0.125 0.000 0.888 124 L HN 0.864 8.997 8.230 0.069 0.139 0.432 125 R N -1.454 119.098 120.500 0.088 0.000 2.134 125 R HA -0.535 3.845 4.340 0.067 0.000 0.248 125 R C 2.034 178.357 176.300 0.038 0.000 1.143 125 R CA 3.935 60.072 56.100 0.061 0.000 0.957 125 R CB -0.356 29.973 30.300 0.047 0.000 0.867 125 R HN -0.051 8.265 8.270 0.077 0.000 0.441 126 E N -1.748 118.470 120.200 0.030 0.000 2.118 126 E HA -0.307 4.039 4.350 -0.006 0.000 0.195 126 E C 1.908 178.485 176.600 -0.037 0.000 0.992 126 E CA 2.860 59.258 56.400 -0.002 0.000 0.804 126 E CB -0.144 29.554 29.700 -0.004 0.000 0.741 126 E HN -0.523 7.794 8.360 0.040 0.067 0.458 127 A N -0.151 122.648 122.820 -0.036 0.000 1.840 127 A HA -0.291 3.857 4.320 -0.288 0.000 0.214 127 A C 1.999 179.512 177.584 -0.118 0.000 1.198 127 A CA 3.063 54.979 52.037 -0.200 0.000 0.608 127 A CB -0.638 18.159 19.000 -0.339 0.000 0.839 127 A HN 0.110 8.152 8.150 0.044 0.135 0.443 128 M N -1.717 117.879 119.600 -0.005 0.000 2.202 128 M HA -0.323 4.165 4.480 0.014 0.000 0.262 128 M C 2.165 178.467 176.300 0.004 0.000 1.063 128 M CA 1.700 57.012 55.300 0.019 0.000 1.097 128 M CB -1.110 31.527 32.600 0.063 0.000 1.382 128 M HN 0.143 8.363 8.290 0.058 0.105 0.413 129 R N -0.088 120.411 120.500 -0.000 0.000 2.073 129 R HA -0.434 3.975 4.340 0.016 -0.059 0.234 129 R C 2.052 178.346 176.300 -0.010 0.000 1.134 129 R CA 3.761 59.862 56.100 0.002 0.000 0.952 129 R CB -0.169 30.131 30.300 -0.000 0.000 0.850 129 R HN 0.434 8.495 8.270 0.001 0.210 0.433 130 K N -2.992 117.386 120.400 -0.037 0.000 2.152 130 K HA -0.245 4.059 4.320 -0.028 0.000 0.206 130 K C 2.134 178.715 176.600 -0.032 0.000 1.048 130 K CA 2.623 58.885 56.287 -0.043 0.000 0.933 130 K CB -0.219 32.234 32.500 -0.079 0.000 0.721 130 K HN -0.599 7.619 8.250 -0.053 0.000 0.447 131 L N -2.682 118.522 121.223 -0.032 0.000 2.200 131 L HA -0.060 4.270 4.340 -0.016 0.000 0.200 131 L C 1.350 178.223 176.870 0.005 0.000 1.072 131 L CA 2.370 57.201 54.840 -0.015 0.000 0.787 131 L CB 0.553 42.604 42.059 -0.014 0.000 0.957 131 L HN -0.699 7.384 8.230 -0.041 0.123 0.459 132 L N -2.292 118.940 121.223 0.013 0.000 2.117 132 L HA 0.051 4.406 4.340 0.025 0.000 0.200 132 L C 0.268 177.163 176.870 0.042 0.000 1.110 132 L CA 0.817 55.673 54.840 0.028 0.000 0.774 132 L CB 0.545 42.624 42.059 0.035 0.000 0.934 132 L HN 0.421 8.533 8.230 0.009 0.123 0.456 133 G N -3.969 104.859 108.800 0.046 0.000 2.750 133 G HA2 -0.378 3.611 3.960 0.048 0.000 0.686 133 G HA3 -0.378 3.623 3.960 0.068 0.000 0.686 133 G C -1.155 173.830 174.900 0.142 0.000 1.395 133 G CA -0.490 44.651 45.100 0.069 0.000 0.918 133 G HN -0.144 8.168 8.290 0.036 0.000 0.594 134 H N 0.663 119.737 119.070 0.007 0.000 1.511 134 H HA -0.491 4.071 4.556 0.010 0.000 0.100 134 H C -0.412 174.922 175.328 0.010 0.000 1.374 134 H CA 0.816 56.869 56.048 0.008 0.000 1.878 134 H CB -0.064 29.701 29.762 0.005 0.000 2.226 134 H HN 0.430 8.746 8.280 0.061 0.000 0.955 135 Q N -1.476 118.433 119.800 0.181 0.000 1.215 135 Q HA -0.238 4.176 4.340 0.123 0.000 0.087 135 Q C -1.684 174.333 176.000 0.028 0.000 1.197 135 Q CA 0.724 56.590 55.803 0.105 0.000 0.193 135 Q CB 0.620 29.412 28.738 0.090 0.000 5.285 135 Q HN 0.094 8.576 8.270 0.354 0.000 0.294 136 V N -4.758 115.167 119.914 0.017 0.000 3.417 136 V HA 0.455 4.586 4.120 0.019 0.000 0.297 136 V C -1.266 174.800 176.094 -0.046 0.000 1.271 136 V CA -0.735 61.563 62.300 -0.002 0.000 1.012 136 V CB 1.623 33.442 31.823 -0.007 0.000 1.241 136 V HN 0.064 8.267 8.190 0.022 0.000 0.477 137 G N -0.740 107.970 108.800 -0.150 0.000 2.980 137 G HA2 -0.196 3.531 3.960 -0.389 0.000 0.255 137 G HA3 -0.196 3.683 3.960 -0.135 0.000 0.255 137 G C -0.906 173.867 174.900 -0.210 0.000 1.020 137 G CA -0.195 44.757 45.100 -0.247 0.000 1.230 137 G HN 0.229 8.417 8.290 -0.170 0.000 0.580 138 H N -0.258 118.819 119.070 0.011 0.000 2.465 138 H HA -0.082 4.484 4.556 0.016 0.000 0.289 138 H C 1.216 176.553 175.328 0.016 0.000 1.022 138 H CA 0.979 57.035 56.048 0.013 0.000 1.340 138 H CB -0.209 29.558 29.762 0.008 0.000 1.437 138 H HN 0.112 7.459 8.280 -1.555 0.000 0.539 139 R N -0.913 119.593 120.500 0.009 0.000 2.139 139 R HA -0.334 4.092 4.340 0.143 0.000 0.243 139 R C 2.103 178.419 176.300 0.027 0.000 1.145 139 R CA 2.897 59.038 56.100 0.068 0.000 0.976 139 R CB -0.819 29.488 30.300 0.012 0.000 0.866 139 R HN 0.422 8.447 8.270 -0.409 0.000 0.449 140 D N -2.254 118.139 120.400 -0.012 0.000 2.144 140 D HA -0.194 4.451 4.640 0.007 0.000 0.199 140 D C 1.890 178.209 176.300 0.033 0.000 0.984 140 D CA 3.158 57.161 54.000 0.005 0.000 0.834 140 D CB -0.297 40.498 40.800 -0.009 0.000 0.955 140 D HN 0.188 8.500 8.370 -0.063 0.021 0.465 141 I N -0.714 119.885 120.570 0.048 0.000 2.113 141 I HA -0.574 3.635 4.170 0.065 0.000 0.238 141 I C 1.772 177.926 176.117 0.062 0.000 1.070 141 I CA 3.606 64.944 61.300 0.064 0.000 1.332 141 I CB -0.095 37.952 38.000 0.079 0.000 1.044 141 I HN -0.389 7.724 8.210 0.046 0.125 0.402 142 E N -1.879 118.358 120.200 0.063 0.000 2.153 142 E HA -0.450 3.929 4.350 0.048 0.000 0.194 142 E C 2.285 178.910 176.600 0.043 0.000 0.988 142 E CA 2.736 59.167 56.400 0.052 0.000 0.811 142 E CB -0.586 29.146 29.700 0.054 0.000 0.746 142 E HN -0.549 7.856 8.360 0.076 0.000 0.466 143 E N -0.000 120.224 120.200 0.041 0.000 2.110 143 E HA -0.255 4.112 4.350 0.029 0.000 0.193 143 E C 2.217 178.837 176.600 0.033 0.000 0.988 143 E CA 2.540 58.959 56.400 0.032 0.000 0.804 143 E CB -0.630 29.085 29.700 0.025 0.000 0.745 143 E HN -0.146 8.146 8.360 0.044 0.094 0.458 144 I N -0.386 120.208 120.570 0.040 0.000 2.315 144 I HA -0.353 3.841 4.170 0.039 0.000 0.248 144 I C 1.903 178.048 176.117 0.045 0.000 1.117 144 I CA 3.333 64.661 61.300 0.045 0.000 1.404 144 I CB 0.146 38.182 38.000 0.060 0.000 1.071 144 I HN -0.294 7.836 8.210 0.043 0.106 0.419 145 I N -2.607 117.990 120.570 0.045 0.000 3.251 145 I HA -0.372 3.822 4.170 0.041 0.000 0.277 145 I C 1.275 177.410 176.117 0.030 0.000 1.268 145 I CA 2.284 63.607 61.300 0.039 0.000 1.449 145 I CB -0.451 37.571 38.000 0.036 0.000 1.083 145 I HN -0.630 7.505 8.210 0.047 0.103 0.464 146 R N -0.730 119.787 120.500 0.028 0.000 2.156 146 R HA -0.151 4.201 4.340 0.021 0.000 0.207 146 R C 0.543 176.855 176.300 0.019 0.000 1.040 146 R CA 2.465 58.578 56.100 0.022 0.000 1.013 146 R CB 0.374 30.687 30.300 0.022 0.000 0.931 146 R HN -0.399 7.704 8.270 0.031 0.186 0.465 147 D N -2.480 117.932 120.400 0.020 0.000 2.350 147 D HA -0.007 4.641 4.640 0.013 0.000 0.213 147 D C 1.484 177.792 176.300 0.015 0.000 1.031 147 D CA 1.432 55.441 54.000 0.016 0.000 0.861 147 D CB 1.159 41.969 40.800 0.016 0.000 0.926 147 D HN -0.358 8.026 8.370 0.024 0.000 0.520 148 V N 0.132 120.058 119.914 0.020 0.000 2.214 148 V HA -0.348 3.782 4.120 0.016 0.000 0.247 148 V C 0.261 176.359 176.094 0.007 0.000 1.051 148 V CA 2.589 64.900 62.300 0.018 0.000 1.003 148 V CB 0.449 32.289 31.823 0.028 0.000 0.635 148 V HN -0.561 7.596 8.190 0.024 0.047 0.447 149 D N -5.382 115.024 120.400 0.009 0.000 1.294 149 D HA -0.080 4.560 4.640 0.001 0.000 0.844 149 D C -1.276 175.027 176.300 0.006 0.000 0.420 149 D CA 0.400 54.401 54.000 0.002 0.000 1.370 149 D CB 0.440 41.237 40.800 -0.006 0.000 0.992 149 D HN -0.071 8.308 8.370 0.014 0.000 0.399 150 L N -3.146 118.083 121.223 0.011 0.000 3.601 150 L HA -0.404 3.946 4.340 0.017 0.000 0.543 150 L C -0.502 176.374 176.870 0.010 0.000 1.014 150 L CA 0.545 55.393 54.840 0.013 0.000 0.982 150 L CB -2.090 39.978 42.059 0.015 0.000 0.949 150 L HN -0.315 7.923 8.230 0.013 0.000 0.673 151 N N 1.613 120.318 118.700 0.009 0.000 2.659 151 N HA -0.254 4.488 4.740 0.004 0.000 0.194 151 N C 0.467 175.982 175.510 0.008 0.000 1.140 151 N CA 1.137 54.191 53.050 0.007 0.000 0.936 151 N CB 0.015 38.507 38.487 0.008 0.000 0.970 151 N HN 0.102 8.551 8.380 0.011 -0.062 0.449 152 G N -4.400 104.406 108.800 0.010 0.000 2.870 152 G HA2 -0.202 3.764 3.960 0.009 0.000 0.216 152 G HA3 -0.202 3.764 3.960 0.009 0.000 0.216 152 G C -1.166 173.741 174.900 0.012 0.000 0.973 152 G CA 0.176 45.282 45.100 0.010 0.000 0.807 152 G HN 0.039 8.203 8.290 0.012 0.133 0.573 153 D N -0.199 120.210 120.400 0.015 0.000 2.363 153 D HA 0.050 4.699 4.640 0.014 0.000 0.214 153 D C 0.808 177.117 176.300 0.015 0.000 1.093 153 D CA -0.713 53.297 54.000 0.016 0.000 0.837 153 D CB -0.174 40.639 40.800 0.021 0.000 0.948 153 D HN -0.175 8.205 8.370 0.016 0.000 0.507 154 G N 0.185 108.993 108.800 0.014 0.000 2.380 154 G HA2 -0.476 3.493 3.960 0.015 0.000 0.298 154 G HA3 -0.476 3.491 3.960 0.013 0.000 0.298 154 G C -1.005 173.904 174.900 0.016 0.000 0.989 154 G CA 1.113 46.221 45.100 0.015 0.000 0.836 154 G HN 0.389 8.622 8.290 0.014 0.065 0.511 155 R N -3.916 116.594 120.500 0.018 0.000 2.764 155 R HA 0.258 4.606 4.340 0.013 0.000 0.270 155 R C -2.274 174.041 176.300 0.025 0.000 1.014 155 R CA -1.398 54.712 56.100 0.016 0.000 0.904 155 R CB 4.295 34.602 30.300 0.012 0.000 1.236 155 R HN -0.983 7.398 8.270 0.020 -0.099 0.466 156 V N 0.749 120.673 119.914 0.017 0.000 2.509 156 V HA 0.047 4.198 4.120 0.052 0.000 0.284 156 V C -1.694 174.465 176.094 0.108 0.000 1.047 156 V CA -0.769 61.557 62.300 0.042 0.000 0.952 156 V CB 0.950 32.774 31.823 0.002 0.000 0.988 156 V HN -0.172 8.015 8.190 -0.004 0.000 0.469 157 D N 3.669 124.164 120.400 0.158 0.000 2.477 157 D HA 0.272 5.204 4.640 0.487 0.000 0.234 157 D C 0.296 176.675 176.300 0.131 0.000 1.048 157 D CA -2.282 51.886 54.000 0.280 0.000 0.959 157 D CB 2.415 43.317 40.800 0.171 0.000 1.408 157 D HN -0.464 8.070 8.370 0.105 -0.101 0.496 158 F N 0.908 120.629 119.950 -0.383 0.000 2.204 158 F HA -0.558 2.809 4.527 -1.933 0.000 0.301 158 F C 0.378 175.956 175.800 -0.369 0.000 1.058 158 F CA 4.227 61.581 58.000 -1.076 0.000 1.313 158 F CB 0.359 38.875 39.000 -0.806 0.000 1.051 158 F HN 0.577 9.121 8.300 0.405 0.000 0.505 159 E N -0.586 119.509 120.200 -0.175 0.000 2.024 159 E HA -0.322 3.835 4.350 -0.321 0.000 0.190 159 E C 1.715 178.220 176.600 -0.159 0.000 0.974 159 E CA 2.686 58.968 56.400 -0.197 0.000 0.810 159 E CB -0.428 29.229 29.700 -0.072 0.000 0.775 159 E HN -0.400 7.976 8.360 -0.026 -0.032 0.453 160 E N 0.025 120.193 120.200 -0.053 0.000 2.204 160 E HA -0.297 4.028 4.350 -0.041 0.000 0.195 160 E C 2.564 179.172 176.600 0.015 0.000 0.990 160 E CA 3.478 59.868 56.400 -0.016 0.000 0.821 160 E CB -0.327 29.390 29.700 0.028 0.000 0.750 160 E HN 0.731 9.724 8.360 -0.015 -0.642 0.477 161 F N 0.253 120.097 119.950 -0.177 0.000 2.206 161 F HA -0.171 4.299 4.527 -0.095 0.000 0.298 161 F C 1.043 176.716 175.800 -0.211 0.000 1.090 161 F CA 2.467 60.367 58.000 -0.166 0.000 1.323 161 F CB 0.410 39.303 39.000 -0.178 0.000 1.028 161 F HN 0.733 8.926 8.300 0.061 0.144 0.492 162 V N -0.487 119.118 119.914 -0.516 0.000 2.515 162 V HA -0.450 3.189 4.120 -0.801 0.000 0.250 162 V C 1.981 177.847 176.094 -0.381 0.000 1.058 162 V CA 3.866 65.792 62.300 -0.622 0.000 1.064 162 V CB -0.445 30.983 31.823 -0.659 0.000 0.675 162 V HN -0.527 7.312 8.190 -0.422 0.098 0.461 163 R N -0.791 119.556 120.500 -0.255 0.000 2.240 163 R HA -0.072 4.170 4.340 -0.163 0.000 0.203 163 R C 1.388 177.615 176.300 -0.120 0.000 1.011 163 R CA 1.735 57.739 56.100 -0.161 0.000 1.007 163 R CB -0.192 30.042 30.300 -0.110 0.000 0.911 163 R HN -0.552 7.467 8.270 -0.235 0.111 0.468 164 M N -1.748 117.783 119.600 -0.114 0.000 2.476 164 M HA -0.127 4.340 4.480 -0.023 0.000 0.262 164 M C 0.398 176.660 176.300 -0.064 0.000 1.111 164 M CA 2.274 57.551 55.300 -0.038 0.000 1.127 164 M CB 0.421 33.058 32.600 0.062 0.000 1.376 164 M HN -0.576 7.472 8.290 -0.146 0.155 0.465 165 M N -2.080 117.404 119.600 -0.194 0.000 2.216 165 M HA -0.036 4.400 4.480 -0.073 0.000 0.264 165 M C 0.621 176.845 176.300 -0.127 0.000 1.080 165 M CA 0.433 55.623 55.300 -0.184 0.000 1.153 165 M CB 0.452 32.810 32.600 -0.403 0.000 1.356 165 M HN -0.582 7.497 8.290 -0.308 0.027 0.432 166 S N -1.043 114.564 115.700 -0.156 0.000 2.564 166 S HA -0.222 4.188 4.470 -0.099 0.000 0.263 166 S C -0.009 174.551 174.600 -0.067 0.000 1.378 166 S CA 1.098 59.234 58.200 -0.107 0.000 0.996 166 S CB 1.000 64.130 63.200 -0.116 0.000 0.881 166 S HN -0.629 7.553 8.310 -0.213 0.000 0.555 167 R N 0.000 120.469 120.500 -0.051 0.000 2.786 167 R HA 0.000 4.324 4.340 -0.027 0.000 0.208 167 R CA 0.000 56.080 56.100 -0.033 0.000 0.921 167 R CB 0.000 30.284 30.300 -0.026 0.000 0.687 167 R HN 0.000 8.238 8.270 -0.054 0.000 0.535